CID 135442862

Nsc659830

Structural Information

Molecular Formula
C17H15N3O2S
SMILES
C/C(=C(\C=NC(=S)C1=CC=NC=C1)/C(=O)NC2=CC=CC=C2)/O
InChI
InChI=1S/C17H15N3O2S/c1-12(21)15(16(22)20-14-5-3-2-4-6-14)11-19-17(23)13-7-9-18-10-8-13/h2-11,21H,1H3,(H,20,22)/b15-12-,19-11?
InChIKey
SZQNFAALDUCHDY-OBSVJABISA-N
Compound name
(Z)-3-hydroxy-N-phenyl-2-(pyridine-4-carbothioyliminomethyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09578 176.2
[M+Na]+ 348.07772 179.9
[M-H]- 324.08122 180.8
[M+NH4]+ 343.12232 187.8
[M+K]+ 364.05166 174.8
[M+H-H2O]+ 308.08576 167.2
[M+HCOO]- 370.08670 192.2
[M+CH3COO]- 384.10235 208.9
[M+Na-2H]- 346.06317 176.8
[M]+ 325.08795 174.8
[M]- 325.08905 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.